3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate

C16H12ClNO6S-2 — CID 2327725

IUPAC3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate
SMILESO=C([O-])c1ccc(Cl)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c1
InChIInChI=1S/C16H14ClNO6S/c17-12-7-6-11(15(19)20)9-14(12)25(23,24)18-13(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,13,18H,8H2,(H,19,20)(H,21,22)/p-2/t13-/m0/s1
InChIKeyYKRHKLIAUYRZDG-ZDUSSCGKSA-L
MW381.79 g/mol
LogP-0.66
Rot. Bonds7

About 3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate

3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate (PubChem CID 2327725) has the molecular formula C16H12ClNO6S-2 and a molecular weight of 381.79 g/mol. Its IUPAC name is 3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate.

Molecular Properties

Compound Name3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate
PubChem CID2327725
Molecular FormulaC16H12ClNO6S-2
Molecular Weight381.79 g/mol
Exact Mass381.01
IUPAC Name3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate
SMILESO=C([O-])c1ccc(Cl)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c1
InChIInChI=1S/C16H14ClNO6S/c17-12-7-6-11(15(19)20)9-14(12)25(23,24)18-13(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,13,18H,8H2,(H,19,20)(H,21,22)/p-2/t13-/m0/s1
InChIKeyYKRHKLIAUYRZDG-ZDUSSCGKSA-L
XLogP-0.66
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate
CID 2327733
(2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2123699
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
(2R)-2-[(4-aminophenyl)sulfonylamino]-3-phenylpropanoate
CID 6942145
2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate
CID 4984236
(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 9115181
(2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 9115177
2,5-dichloro-N-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 30142830
sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 139844001
2,5-dichloro-N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30142856
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoate
CID 3406154
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate?
The IUPAC name of 3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate (CID 2327725) is 3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate.
What is the SMILES notation for 3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate?
The canonical SMILES for 3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate is O=C([O-])c1ccc(Cl)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c1.
What is the InChIKey of 3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate?
The InChIKey is YKRHKLIAUYRZDG-ZDUSSCGKSA-L. The full InChI is InChI=1S/C16H14ClNO6S/c17-12-7-6-11(15(19)20)9-14(12)25(23,24)18-13(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,13,18H,8H2,(H,19,20)(H,21,22)/p-2/t13-/m0/s1.
What are the key properties of 3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate?
3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate has a molecular weight of 381.79 g/mol, XLogP of -0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate is sourced from PubChem (CID 2327725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).